N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide

C21H19FN2O3S — CID 6516610

IUPACN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1C
InChIInChI=1S/C21H19FN2O3S/c1-13-4-3-5-17(14(13)2)19(25)23-10-11-24-20(26)18(28-21(24)27)12-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)/b18-12-
InChIKeyPUQSXKPXYNIWHU-PDGQHHTCSA-N
MW398.46 g/mol
LogP3.91
Rot. Bonds5

About N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide (PubChem CID 6516610) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
PubChem CID6516610
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1C
InChIInChI=1S/C21H19FN2O3S/c1-13-4-3-5-17(14(13)2)19(25)23-10-11-24-20(26)18(28-21(24)27)12-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)/b18-12-
InChIKeyPUQSXKPXYNIWHU-PDGQHHTCSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide (CID 6516610) is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1C.
What is the InChIKey of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide?
The InChIKey is PUQSXKPXYNIWHU-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-13-4-3-5-17(14(13)2)19(25)23-10-11-24-20(26)18(28-21(24)27)12-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)/b18-12-.
What are the key properties of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide?
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide has a molecular weight of 398.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 6516610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).